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F6LiV_36

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF6LiV
Crystal Systemorthorhombic
Input SG36
Solved SG9
R20.9982
Chi20.0406
Rwp/Wr3.9281
Statusaccepted
Valid Structures172
Candidates56
Total Time1h 47m 46.3s
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Search Details

Phase 1 SGs57
Phase 2 Pairs27
Refined Structures109
Refine Failures29
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 102-97: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.796, -5.175, 0.015, 0.076 [refine-failed]
ID 103-98: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.928, -5.148, 0.009, 0.092 69.842,  0.438, 12.836, -29.8, 8.5s
  Refinement failed; continuing search without refined metrics.
ID 104-100: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.833, -5.175, 0.015, 0.079 [refine-failed]
ID 105-101: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.606, -5.173, 0.003, 0.068
  Refinement failed; continuing search without refined metrics.
ID 106-102: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.928, -5.129, 0.018, 0.091 [refine-failed]
ID 107-103: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.931, -5.128, 0.008, 0.079 53.743,  0.667,  7.601, -22.0, 10.2s
ID 108-104: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.912, -5.153, 0.007, 0.068 51.283,  0.697,  6.921, -20.9, 3.6s
ID 109-106: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.913, -5.141, 0.014, 0.067 58.227,  0.609,  8.922, -24.2, 2.8s
ID 110-107: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.954, -5.189, 0.008, 0.078  3.987,  0.998,  0.042, -0.1, 42.9s
ID 111-108: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.920, -5.125, 0.007, 0.070 52.229,  0.686,  7.178, -21.3, 2.7s
ID 112-109: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.737, -5.071, 0.010, 0.081 73.639,  0.375, 14.270, -31.7, 53.6s
  Refinement failed; continuing search without refined metrics.
ID 113-110: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.885, -5.181, 0.016, 0.073 [refine-failed]
ID 114-112: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.911, -5.177, 0.002, 0.078 58.882,  0.600,  9.124, -24.5, 10.5s
ID 115-113: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.906, -5.177, 0.001, 0.067 16.071,  0.970,  0.680, -5.1, 6.9s
  Refinement failed; continuing search without refined metrics.
ID 116-114: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.709, -5.175, 0.008, 0.087 [refine-failed]
ID 117-115: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.934, -5.133, 0.014, 0.066  9.884,  0.989,  0.257, -2.5, 15.3s
  Refinement failed; continuing search without refined metrics.
ID 118-116: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.930, -5.146, 0.013, 0.088 [refine-failed]
ID 119-117: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.798, -5.178, 0.010, 0.072 58.448,  0.606,  8.989, -24.3, 55.7s
ID 120-118: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.939, -5.158, 0.006, 0.068 76.759,  0.321, 15.504, -33.3, 2.7s
ID 121-119: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.968, -5.190, 0.003, 0.099  3.951,  0.998,  0.041, -0.1, 4.6s
ID 122-120: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.615, -5.173, 0.002, 0.080
ID 123-121: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.945, -5.164, 0.003, 0.091  3.943,  0.998,  0.041, -0.1, 4.9s
  Refinement failed; continuing search without refined metrics.
ID 124-122: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.907, -5.143, 0.008, 0.078 [refine-failed]
ID 125-123: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.919, -5.137, 0.010, 0.095 23.129,  0.938,  1.408, -8.1, 15.5s
ID 126-124: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.927, -5.062, 0.013, 0.085 71.729,  0.407, 13.539, -30.8, 22.6s
ID 127-125: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.960, -5.188, 0.005, 0.080  3.969,  0.998,  0.041, -0.1, 43.9s
ID 128-127: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.846, -5.178, 0.019, 0.077 50.630,  0.704,  6.746, -20.5, 49.0s
ID 129-128: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.848, -5.113, 0.010, 0.062 55.869,  0.640,  8.214, -23.0, 46.6s
ID 130-129: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.926, -5.149, 0.007, 0.073 77.101,  0.315, 15.643, -33.5, 4.7s
ID 131-130: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.939, -5.149, 0.005, 0.059 77.690,  0.304, 15.883, -33.8, 2.3s
ID 132-131: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.909, -5.178, 0.003, 0.090 50.004,  0.712,  6.580, -20.2, 2.8s
ID 133-132: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.903, -5.179, 0.003, 0.071 59.578,  0.591,  9.340, -24.8, 2.9s
ID 134-133: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.936, -5.144, 0.007, 0.096  4.205,  0.998,  0.047, -0.2, 11.8s
ID 135-135: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.944, -5.177, 0.009, 0.068 75.116,  0.350, 14.848, -32.5, 2.9s
ID 136-136: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.940, -5.169, 0.007, 0.088 77.695,  0.304, 15.885, -33.8, 2.7s
ID 137-137: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.934, -5.131, 0.013, 0.087 79.033,  0.280, 16.437, -34.5, 2.8s
ID 138-138: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.936, -5.155, 0.016, 0.071 16.094,  0.970,  0.682, -5.1, 55.7s
ID 139-140: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.630, -5.171, 0.006, 0.071
ID 140-141: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.880, -5.125, 0.018, 0.073 53.289,  0.673,  7.473, -21.8, 48.9s
ID 141-142: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.649, -4.981, 0.008, 0.095
  Refinement failed; continuing search without refined metrics.
ID 142-143: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.941, -5.099, 0.006, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 143-144: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.935, -5.163, 0.010, 0.076 [refine-failed]
ID 144-145: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.912, -5.164, 0.006, 0.076 78.424,  0.291, 16.184, -34.2, 10.4s
  Refinement failed; continuing search without refined metrics.
ID 145-146: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.930, -5.146, 0.021, 0.093 [refine-failed]
ID 146-147: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.921, -5.124, 0.019, 0.063 22.123,  0.944,  1.288, -7.7, 15.7s
ID 147-148: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.929, -5.105, 0.014, 0.075  9.495,  0.990,  0.237, -2.4, 5.5s
  Refinement failed; continuing search without refined metrics.
ID 148-149: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.910, -5.184, 0.014, 0.068 [refine-failed]
ID 149-150: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.938, -5.153, 0.007, 0.063 75.460,  0.344, 14.984, -32.7, 12.8s
ID 150-151: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.944, -5.170, 0.003, 0.092 73.504,  0.377, 14.217, -31.7, 3.6s
ID 151-152: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.628, -5.167, 0.009, 0.047
  Refinement failed; continuing search without refined metrics.
ID 152-153: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.942, -5.155, 0.012, 0.077 [refine-failed]
ID 153-154: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.879, -5.149, 0.006, 0.061 50.354,  0.708,  6.672, -20.4, 18.7s
ID 154-156: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.938, -5.155, 0.014, 0.074  4.443,  0.998,  0.052, -0.3, 12.9s
ID 155-157: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.913, -5.144, 0.019, 0.098 58.308,  0.608,  8.947, -24.2, 3.3s
ID 156-158: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.761, -5.148, 0.006, 0.080 67.276,  0.478, 11.910, -28.6, 48.6s
ID 157-159: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.941, -5.163, 0.002, 0.087 72.170,  0.400, 13.706, -31.0, 21.0s
  Refinement failed; continuing search without refined metrics.
ID 158-160: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.956, -5.151, 0.004, 0.086 [refine-failed]
ID 159-161: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.919, -5.145, 0.012, 0.088 54.781,  0.654,  7.897, -22.5, 9.8s
ID 160-162: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.967, -5.188, 0.001, 0.082  3.942,  0.998,  0.041, -0.1, 6.9s
ID 161-163: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.626, -5.170, 0.005, 0.085
ID 162-165: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.794, -5.171, 0.014, 0.068 58.643,  0.604,  9.050, -24.4, 46.8s
ID 163-166: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.936, -5.170, 0.002, 0.068  3.941,  0.998,  0.041, -0.1, 6.1s
ID 164-167: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.966, -5.192, 0.004, 0.074  3.928,  0.998,  0.041, -0.1, 7.2s [best-energy-ok]
ID 165-168: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.925, -5.140, 0.005, 0.076  6.942,  0.994,  0.127, -1.3, 18.6s
ID 166-169: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.966, -5.185, 0.001, 0.085  3.938,  0.998,  0.041, -0.1, 7.3s
ID 167-170: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.943, -5.176, 0.010, 0.072 74.719,  0.356, 14.691, -32.3, 2.4s
ID 168-171: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.951, -5.171, 0.003, 0.082  3.946,  0.998,  0.041, -0.1, 16.0s
  Refinement failed; continuing search without refined metrics.
ID 169-173: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.940, -5.150, 0.002, 0.073 [refine-failed]
ID 170-174: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.927, -5.154, 0.013, 0.093 10.479,  0.987,  0.289, -2.8, 14.5s
ID 171-175: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.940, -5.152, 0.003, 0.087 76.717,  0.322, 15.488, -33.3, 2.8s
ID 172-176: * 32  28    9 Cc             2.58 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=442.1 Å³ 0.943, -5.163, 0.008, 0.072 71.622,  0.409, 13.498, -30.7, 1.8s
Metrics: Wr=3.9281, R2=0.9982, Chi2=0.0406, score=-0.0820, accepted=True, E=-5.1916, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.9281, R2=0.9982, Chi2=0.0406
Best structure saved to 0510/cifs/Match_F6LiV_9.cif
Accepted solution: spg=9, Wr=3.9281, R2=0.9982, Chi2=0.0406, score=-0.0820, E=-5.1916, dE=0.0002, 
Good fit found early: spg=9, R2=0.9982, Chi2=0.0406, dE_global=0.0002. Stopping search after pair 3/27 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 37.3s
  2) Structure inference: 1h 43m 09.0s
  Total: 1h 47m 46.3s
Best solution: spg=9, Wr=3.9281, R2=0.9982, Chi2=0.0406, score=-0.0820, E=-5.1916, dE=0.0002, 
Return best result in spg=9.
Best inferred-SG score observed: -0.0820